3D structure for (2R)-2-{(1R)-2-oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2h-1,3-thiazine-4-carboxylic acid (DB04742)

5288990
  -OEChem-10051720413D

35 36  0     1  0  0  0  0  0999 V2000
   -0.5703   -0.4325   -2.1013 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -1.9471    1.0901 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    3.6553   -0.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    2.5701   -0.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0201   -2.2206    1.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8534   -0.8942    1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5377    1.1323    0.3436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    0.2560    0.1402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506    0.7643   -1.0271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4238    1.7701   -0.5087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6805   -1.8626   -1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585   -1.4674   -1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328   -0.7692   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788    2.8692    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435    1.5895    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687    0.7641    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342   -1.2926    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -0.3280    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790   -0.1924   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224   -1.4621   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242   -2.5023   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617    1.3017   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    2.2615   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063   -2.5598   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -2.3673   -2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6776   -2.3637   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -0.8046   -2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287    0.3466    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    2.9407    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281    0.3769    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067    1.4224    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228    0.7569   -0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -1.6053   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -3.5617   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068   -2.6015    2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04742

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QIZKCGBBVPUBJL-ZYHUDNBSSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@](NC(=O)CC1=CC=CS1)(C=O)[C@@]1([H])SCCC(=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O4S2/c16-7-10(12-15-9(13(18)19)3-5-21-12)14-11(17)6-8-2-1-4-20-8/h1-2,4,7,10,12H,3,5-6H2,(H,14,17)(H,18,19)/t10-,12-/m1/s1

> <INCHI_KEY>
QIZKCGBBVPUBJL-ZYHUDNBSSA-N

> <FORMULA>
C13H14N2O4S2

> <MOLECULAR_WEIGHT>
326.391

> <EXACT_MASS>
326.039498326

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996393908625916

> <JCHEM_AVERAGE_POLARIZABILITY>
30.727558774223745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(1R)-2-oxo-1-[2-(thiophen-2-yl)acetamido]ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.4270764303333328

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.993648210095495

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.569257042202541

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4921506574660879

> <JCHEM_POLAR_SURFACE_AREA>
95.82999999999998

> <JCHEM_REFRACTIVITY>
78.9442

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (2R)-2-{(1R)-2-oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2h-1,3-thiazine-4-carboxylic acid (DB04742)

Structure for (2R)-2-{(1R)-2-oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2h-1,3-thiazine-4-carboxylic acid (DB04742)